PubChemLite - 4-(3-coumarinyl)-3-(n-butyl)thiazole-2-one-2-ethoxy-4-hydroxybenzlidene hydrazone (C25H25N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCN\1C(=CS/C1=N\N=C\C2=CC(=C(C=C2)O)OCC)C3=CC4=CC=CC=C4OC3=O

InChI

InChI=1S/C25H25N3O4S/c1-3-5-12-28-20(19-14-18-8-6-7-9-22(18)32-24(19)30)16-33-25(28)27-26-15-17-10-11-21(29)23(13-17)31-4-2/h6-11,13-16,29H,3-5,12H2,1-2H3/b26-15+,27-25-

InChIKey

OHOUQGINCQZWJP-ICIUVLAYSA-N

Compound name

3-[(2Z)-3-butyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	464.16388	213.6
[M+Na]+	486.14582	223.7
[M-H]-	462.14932	226.0
[M+NH4]+	481.19042	223.2
[M+K]+	502.11976	218.0
[M+H-H2O]+	446.15386	203.4
[M+HCOO]-	508.15480	235.0
[M+CH3COO]-	522.17045	238.8
[M+Na-2H]-	484.13127	215.2
[M]+	463.15605	224.1
[M]-	463.15715	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.16388

213.6

[M+Na]+

486.14582

223.7

[M-H]-

462.14932

226.0

[M+NH4]+

481.19042

223.2

[M+K]+

502.11976

218.0

[M+H-H2O]+

446.15386

203.4

[M+HCOO]-

508.15480

235.0

[M+CH3COO]-

522.17045

238.8

[M+Na-2H]-

484.13127

215.2

[M]+

463.15605

224.1

[M]-

463.15715

224.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(3-coumarinyl)-3-(n-butyl)thiazole-2-one-2-ethoxy-4-hydroxybenzlidene hydrazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe